4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol

C14H10F6N4OS — CID 23380740

IUPAC4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
SMILESOCCC(Sc1nc2ccccc2n2c(C(F)(F)F)nnc12)C(F)(F)F
InChIInChI=1S/C14H10F6N4OS/c15-13(16,17)9(5-6-25)26-11-10-22-23-12(14(18,19)20)24(10)8-4-2-1-3-7(8)21-11/h1-4,9,25H,5-6H2
InChIKeyHSMSNJADKSKDDD-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.70
Rot. Bonds4

About 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol

4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol (PubChem CID 23380740) has the molecular formula C14H10F6N4OS and a molecular weight of 396.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
PubChem CID23380740
Molecular FormulaC14H10F6N4OS
Molecular Weight396.32 g/mol
Exact Mass396.05
IUPAC Name4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
SMILESOCCC(Sc1nc2ccccc2n2c(C(F)(F)F)nnc12)C(F)(F)F
InChIInChI=1S/C14H10F6N4OS/c15-13(16,17)9(5-6-25)26-11-10-22-23-12(14(18,19)20)24(10)8-4-2-1-3-7(8)21-11/h1-4,9,25H,5-6H2
InChIKeyHSMSNJADKSKDDD-UHFFFAOYSA-N
XLogP3.70
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Isopropylthio)-1-methyl[1,2,4]triazolo[4,3-a]quinoxaline
CID 6460246
Ethyl [(1-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)thio]acetate
CID 15989908
4-(2-Propen-1-ylthio)[1,2,4]triazolo[4,3-a]quinoxaline
CID 3845996
Ethyl ([1,2,4]triazolo[4,3-a]quinoxalin-4-ylthio)acetate
CID 1250959
4-(Phenylsulfanyl)-1-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline
CID 1475986
4-(Isopropylthio)[1,2,4]triazolo[4,3-a]quinoxaline
CID 6460812
4-((Phenylmethyl)thio)-1-(trifluoromethyl)(1,2,4)triazolo(4,3-a)quinoxaline
CID 1475981
2-(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylthio)-N-(4-fluorophenyl)acetamide
CID 53082654
4-(Cyclohexylthio)[1,2,4]triazolo[4,3-a]quinoxaline
CID 6457878
2-([1,2,4]Triazolo[4,3-a]quinoxalin-4-ylsulfanyl)acetic acid
CID 6458484
4-(Ethylsulfanyl)tetrazolo[1,5-a]quinoxaline
CID 45920429
4-Propylsulfanyltetrazolo[1,5-a]quinoxaline
CID 45920432

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol (CID 23380740) is 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol is OCCC(Sc1nc2ccccc2n2c(C(F)(F)F)nnc12)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol?
The InChIKey is HSMSNJADKSKDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4OS/c15-13(16,17)9(5-6-25)26-11-10-22-23-12(14(18,19)20)24(10)8-4-2-1-3-7(8)21-11/h1-4,9,25H,5-6H2.
What are the key properties of 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol?
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol has a molecular weight of 396.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol is sourced from PubChem (CID 23380740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).